N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide

C38H46ClN7O4S3 — CID 178117344

IUPACN-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCc1csc(C(=O)NCCN2CCC3(CC2)CC(C(=O)NCc2ccc4c(-c5cccc(C(N)=S)c5)cn(C5CCN(S(C)(=O)=O)CC5)c4c2Cl)C3)n1
InChIInChI=1S/C38H46ClN7O4S3/c1-24-23-52-37(43-24)36(48)41-12-17-44-15-10-38(11-16-44)19-28(20-38)35(47)42-21-27-6-7-30-31(25-4-3-5-26(18-25)34(40)51)22-46(33(30)32(27)39)29-8-13-45(14-9-29)53(2,49)50/h3-7,18,22-23,28-29H,8-17,19-21H2,1-2H3,(H2,40,51)(H,41,48)(H,42,47)
InChIKeyXXWSNRVPRZXYEF-UHFFFAOYSA-N
MW796.49 g/mol
LogP5.50
Rot. Bonds11

About N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide

N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 178117344) has the molecular formula C38H46ClN7O4S3 and a molecular weight of 796.49 g/mol. Its IUPAC name is N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide
PubChem CID178117344
Molecular FormulaC38H46ClN7O4S3
Molecular Weight796.49 g/mol
Exact Mass795.25
IUPAC NameN-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCc1csc(C(=O)NCCN2CCC3(CC2)CC(C(=O)NCc2ccc4c(-c5cccc(C(N)=S)c5)cn(C5CCN(S(C)(=O)=O)CC5)c4c2Cl)C3)n1
InChIInChI=1S/C38H46ClN7O4S3/c1-24-23-52-37(43-24)36(48)41-12-17-44-15-10-38(11-16-44)19-28(20-38)35(47)42-21-27-6-7-30-31(25-4-3-5-26(18-25)34(40)51)22-46(33(30)32(27)39)29-8-13-45(14-9-29)53(2,49)50/h3-7,18,22-23,28-29H,8-17,19-21H2,1-2H3,(H2,40,51)(H,41,48)(H,42,47)
InChIKeyXXWSNRVPRZXYEF-UHFFFAOYSA-N
XLogP5.50
TPSA142.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.49
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide (CID 178117344) is N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide is Cc1csc(C(=O)NCCN2CCC3(CC2)CC(C(=O)NCc2ccc4c(-c5cccc(C(N)=S)c5)cn(C5CCN(S(C)(=O)=O)CC5)c4c2Cl)C3)n1.
What is the InChIKey of N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is XXWSNRVPRZXYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46ClN7O4S3/c1-24-23-52-37(43-24)36(48)41-12-17-44-15-10-38(11-16-44)19-28(20-38)35(47)42-21-27-6-7-30-31(25-4-3-5-26(18-25)34(40)51)22-46(33(30)32(27)39)29-8-13-45(14-9-29)53(2,49)50/h3-7,18,22-23,28-29H,8-17,19-21H2,1-2H3,(H2,40,51)(H,41,48)(H,42,47).
What are the key properties of N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide?
N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 796.49 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonan-7-yl]ethyl]-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 178117344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).