3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide

C22H29N5O4S — CID 142529476

IUPAC3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C(=O)N(CCO)CCO
InChIInChI=1S/C22H29N5O4S/c1-26-18(21(30)27(8-10-28)9-11-29)13-19(24-26)32-25-22(31)23-20-16-6-2-4-14(16)12-15-5-3-7-17(15)20/h12-13,28-29H,2-11H2,1H3,(H2,23,25,31)
InChIKeyVXUNNWKWLDZLBZ-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.65
Rot. Bonds8

About 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide

3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 142529476) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide
PubChem CID142529476
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C(=O)N(CCO)CCO
InChIInChI=1S/C22H29N5O4S/c1-26-18(21(30)27(8-10-28)9-11-29)13-19(24-26)32-25-22(31)23-20-16-6-2-4-14(16)12-15-5-3-7-17(15)20/h12-13,28-29H,2-11H2,1H3,(H2,23,25,31)
InChIKeyVXUNNWKWLDZLBZ-UHFFFAOYSA-N
XLogP1.65
TPSA119.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide (CID 142529476) is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide is Cn1nc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C(=O)N(CCO)CCO.
What is the InChIKey of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is VXUNNWKWLDZLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-26-18(21(30)27(8-10-28)9-11-29)13-19(24-26)32-25-22(31)23-20-16-6-2-4-14(16)12-15-5-3-7-17(15)20/h12-13,28-29H,2-11H2,1H3,(H2,23,25,31).
What are the key properties of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide?
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 142529476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).