N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide

C21H43N5O2S — CID 123399017

IUPACN-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide
SMILESCC(C)NCC1CN(C(=O)NC(C)(C)CCC2(C)CN(C)CCS2=O)CCN1C
InChIInChI=1S/C21H43N5O2S/c1-17(2)22-14-18-15-26(11-10-25(18)7)19(27)23-20(3,4)8-9-21(5)16-24(6)12-13-29(21)28/h17-18,22H,8-16H2,1-7H3,(H,23,27)
InChIKeyYYVACBACRVEXPM-UHFFFAOYSA-N
MW429.68 g/mol
LogP1.32
Rot. Bonds7

About N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide

N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide (PubChem CID 123399017) has the molecular formula C21H43N5O2S and a molecular weight of 429.68 g/mol. Its IUPAC name is N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide
PubChem CID123399017
Molecular FormulaC21H43N5O2S
Molecular Weight429.68 g/mol
Exact Mass429.31
IUPAC NameN-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide
SMILESCC(C)NCC1CN(C(=O)NC(C)(C)CCC2(C)CN(C)CCS2=O)CCN1C
InChIInChI=1S/C21H43N5O2S/c1-17(2)22-14-18-15-26(11-10-25(18)7)19(27)23-20(3,4)8-9-21(5)16-24(6)12-13-29(21)28/h17-18,22H,8-16H2,1-7H3,(H,23,27)
InChIKeyYYVACBACRVEXPM-UHFFFAOYSA-N
XLogP1.32
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.68
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide (CID 123399017) is N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide is CC(C)NCC1CN(C(=O)NC(C)(C)CCC2(C)CN(C)CCS2=O)CCN1C.
What is the InChIKey of N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide?
The InChIKey is YYVACBACRVEXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O2S/c1-17(2)22-14-18-15-26(11-10-25(18)7)19(27)23-20(3,4)8-9-21(5)16-24(6)12-13-29(21)28/h17-18,22H,8-16H2,1-7H3,(H,23,27).
What are the key properties of N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide?
N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide has a molecular weight of 429.68 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethyl-1-oxo-1,4-thiazinan-2-yl)-2-methylbutan-2-yl]-4-methyl-3-[(propan-2-ylamino)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 123399017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).