4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

C43H66N10O5S2 — CID 159179697

IUPAC4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N(CCCN2CCS(=O)(=O)CC2)C2CCNCC2)cc1
InChIInChI=1S/C22H37N3O4S2.C21H29N7O/c1-22(2,3)19-5-7-21(8-6-19)31(28,29)25(20-9-11-23-12-10-20)14-4-13-24-15-17-30(26,27)18-16-24;1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23/h5-8,20,23H,4,9-18H2,1-3H3;5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29)
InChIKeyKMSQLWPFOTXZSY-UHFFFAOYSA-N
MW867.20 g/mol
LogP3.61
Rot. Bonds14

About 4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 159179697) has the molecular formula C43H66N10O5S2 and a molecular weight of 867.20 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID159179697
Molecular FormulaC43H66N10O5S2
Molecular Weight867.20 g/mol
Exact Mass866.47
IUPAC Name4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N(CCCN2CCS(=O)(=O)CC2)C2CCNCC2)cc1
InChIInChI=1S/C22H37N3O4S2.C21H29N7O/c1-22(2,3)19-5-7-21(8-6-19)31(28,29)25(20-9-11-23-12-10-20)14-4-13-24-15-17-30(26,27)18-16-24;1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23/h5-8,20,23H,4,9-18H2,1-3H3;5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29)
InChIKeyKMSQLWPFOTXZSY-UHFFFAOYSA-N
XLogP3.61
TPSA213.90 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.20
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 52953246
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CID 66581613
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CID 66581791
CID 66581791
CID 66581854
CID 66581854
CID 66581862
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CID 70645975
CID 70645975
CID 122428318
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CID 122428538
CID 122428538

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 159179697) is 4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N(CCCN2CCS(=O)(=O)CC2)C2CCNCC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is KMSQLWPFOTXZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4S2.C21H29N7O/c1-22(2,3)19-5-7-21(8-6-19)31(28,29)25(20-9-11-23-12-10-20)14-4-13-24-15-17-30(26,27)18-16-24;1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23/h5-8,20,23H,4,9-18H2,1-3H3;5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29).
What are the key properties of 4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 867.20 g/mol, XLogP of 3.61, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 159179697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).